3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

C15H18N3O2S- — CID 8708347

IUPAC3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCCc1nnc(SCc2cccc(C(=O)[O-])c2)n1CC
InChIInChI=1S/C15H19N3O2S/c1-3-6-13-16-17-15(18(13)4-2)21-10-11-7-5-8-12(9-11)14(19)20/h5,7-9H,3-4,6,10H2,1-2H3,(H,19,20)/p-1
InChIKeyKVKCYNAGKOLRTQ-UHFFFAOYSA-M
MW304.40 g/mol
LogP1.91
Rot. Bonds7

About 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 8708347) has the molecular formula C15H18N3O2S- and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID8708347
Molecular FormulaC15H18N3O2S-
Molecular Weight304.40 g/mol
Exact Mass304.11
IUPAC Name3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCCc1nnc(SCc2cccc(C(=O)[O-])c2)n1CC
InChIInChI=1S/C15H19N3O2S/c1-3-6-13-16-17-15(18(13)4-2)21-10-11-7-5-8-12(9-11)14(19)20/h5,7-9H,3-4,6,10H2,1-2H3,(H,19,20)/p-1
InChIKeyKVKCYNAGKOLRTQ-UHFFFAOYSA-M
XLogP1.91
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708340
3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 126391201
methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 10364253
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
3-(methylsulfanylmethyl)benzoate
CID 7129113
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6986410
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 8708347) is 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is CCCc1nnc(SCc2cccc(C(=O)[O-])c2)n1CC.
What is the InChIKey of 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is KVKCYNAGKOLRTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N3O2S/c1-3-6-13-16-17-15(18(13)4-2)21-10-11-7-5-8-12(9-11)14(19)20/h5,7-9H,3-4,6,10H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 304.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 8708347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).